4-(1-chloroethylsulfanyl)-5-methyl-1H-pyrimidin-6-one

C7H9ClN2OS — CID 129234684

IUPAC4-(1-chloroethylsulfanyl)-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(SC(C)Cl)nc[nH]c1=O
InChIInChI=1S/C7H9ClN2OS/c1-4-6(11)9-3-10-7(4)12-5(2)8/h3,5H,1-2H3,(H,9,10,11)
InChIKeyGADZUBHBJSUYIT-UHFFFAOYSA-N
MW204.68 g/mol
LogP1.76
Rot. Bonds2

About 4-(1-chloroethylsulfanyl)-5-methyl-1H-pyrimidin-6-one

4-(1-chloroethylsulfanyl)-5-methyl-1H-pyrimidin-6-one (PubChem CID 129234684) has the molecular formula C7H9ClN2OS and a molecular weight of 204.68 g/mol. Its IUPAC name is 4-(1-chloroethylsulfanyl)-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1-chloroethylsulfanyl)-5-methyl-1H-pyrimidin-6-one
PubChem CID129234684
Molecular FormulaC7H9ClN2OS
Molecular Weight204.68 g/mol
Exact Mass204.01
IUPAC Name4-(1-chloroethylsulfanyl)-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(SC(C)Cl)nc[nH]c1=O
InChIInChI=1S/C7H9ClN2OS/c1-4-6(11)9-3-10-7(4)12-5(2)8/h3,5H,1-2H3,(H,9,10,11)
InChIKeyGADZUBHBJSUYIT-UHFFFAOYSA-N
XLogP1.76
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethylsulfanyl)-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(1-chloroethylsulfanyl)-5-methyl-1H-pyrimidin-6-one (CID 129234684) is 4-(1-chloroethylsulfanyl)-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1-chloroethylsulfanyl)-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1-chloroethylsulfanyl)-5-methyl-1H-pyrimidin-6-one is Cc1c(SC(C)Cl)nc[nH]c1=O.
What is the InChIKey of 4-(1-chloroethylsulfanyl)-5-methyl-1H-pyrimidin-6-one?
The InChIKey is GADZUBHBJSUYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2OS/c1-4-6(11)9-3-10-7(4)12-5(2)8/h3,5H,1-2H3,(H,9,10,11).
What are the key properties of 4-(1-chloroethylsulfanyl)-5-methyl-1H-pyrimidin-6-one?
4-(1-chloroethylsulfanyl)-5-methyl-1H-pyrimidin-6-one has a molecular weight of 204.68 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethylsulfanyl)-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 129234684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).